ライフサイエンスコーパス: coordination sphere

1 and alkali cation (associated with the outer coordination sphere).

2 d the number of water molecules in the first coordination sphere.

3 the strongly donating N-heterocyclic carbene coordination sphere.

4 th Bronsted acidic residues in the secondary coordination sphere.

5 mplete [NiFe] center and parts of the second coordination sphere.

6 uenced through interactions in the secondary coordination sphere.

7 e of the ligand, without affecting the metal coordination sphere.

8 along the most electro-negative atoms of the coordination sphere.

9 that modulates electron density in the first coordination sphere.

10 structure of Az, likely also those in the Cu coordination sphere.

11 able to displace this water from the copper coordination sphere.

12 ly designed to mimic enamines within a metal coordination sphere.

13 understanding of influences beyond the T1 Cu coordination sphere.

14 nds while three water molecules complete the coordination sphere.

15 th no gross structural reorganization of the coordination sphere.

16 gen and sulfur ligands in the immediate iron coordination sphere.

17 d donor, -CF(2)H, within a metal's secondary coordination sphere.

18 nd three conserved cysteines residues in the coordination sphere.

19 ructural effects of this perturbation of the coordination sphere.

20 al negatively charged ligand residues in the coordination sphere.

21 s with no long-range order beyond the second coordination sphere.

22 tic H(2) bond scission within the di-iridium coordination sphere.

23 hboring carboxylate side chain in the second coordination sphere.

24 o significant interactions within the second coordination sphere.

25 trolled through other ligands in the metal's coordination sphere.

26 ible nitrate or water molecules in the inner coordination sphere.

27 " of CadC; Cys11 is excluded from the Pb(II) coordination sphere.

28 ), His(10), and His(42) occupy the metal ion coordination sphere.

29 cative of a significant change in the Mn(II) coordination sphere.

30 hion in the equatorial plane to complete the coordination sphere.

31 and that has been displaced from an inner Yb coordination sphere.

32 ber of manganese ions in the deuterium local coordination sphere.

33 tructural modifications of the iron's second coordination sphere.

34 elding a highly detailed picture of the iron coordination sphere.

35 in both provide evidence for a tetrathiolate coordination sphere.

36 is hydrogen bonded to water molecules in the coordination sphere.

37 ular rearrangements and changes to the metal coordination sphere.

38 zed amicyanin and is no longer in the copper coordination sphere.

39 ence of a potassium ion and its accompanying coordination sphere.

40 izes the [2Fe(H)] cofactor in its functional coordination sphere.

41 iolate)) contains a thiol group in the metal coordination sphere.

42 charged imidazolium groups in the secondary coordination sphere.

43 is enabled by the basic amine in the second coordination sphere.

44 hydrogen bond donor groups in the secondary coordination sphere.

45 by deleting a hydrogen bond in the secondary coordination sphere.

46 ing the modification of the uranyl (UO2(2+)) coordination sphere.

47 xes is tricationic and has a conventional N6 coordination sphere.

48 ad, activate, and lock the alkyne within the coordination sphere.

49 nic properties of the catalyst nor its first coordination sphere.

50 f controlling the selectivity via the second coordination sphere.

51 h distinct structural features of the copper coordination sphere.

52 f the Sgamma atom of Cys(96) out of the iron coordination sphere.

53 gents can be assumed to operate in the outer coordination spheres.

54 of properties within the primary and second coordination spheres.

55 l THF donors or iodides from the two primary coordination spheres.

56 dynamics of the oxide ions within the VO (x) coordination spheres.

57 zymes can modulate both the first and second coordination spheres.

58 +) were derived for both the inner and outer coordination spheres.

59 in clusters, including 1) metal atom primary coordination sphere, 2) M-M bonding, and 3) redox deloca

60 (M = Cr, Co), and anions X(-)'frozen' in the coordination sphere, a circumstance which allowed the is

61 With molecular baskets embodying the second coordination sphere about metal-containing TPAs, the her

62 Moreover, the properties of the secondary coordination sphere affect the stability of the CoIII-OH

63 -1 and determined that changes in the second coordination sphere affected the enzymatic activity by h

64 H...S(gamma) hydrogen bonds in the secondary coordination sphere affects the mechanical stability of

65 containing) ligands are introduced in the Ru coordination sphere, allowing the formation of more oxid

66 inated to UO2(2+) and residues in its second coordination sphere also affects the protein's uranyl bi

67 Inclusion in the model second coordination sphere also has important effects on the el

68 rying the nature of a noncoordinating second coordination sphere amino acid, with D-leucine and L-ala

69 the reaction mechanism, the effect of first-coordination sphere amino acids as well as electron-dona

70 These observations demonstrate that outer coordination sphere amino acids work in synergy with the

71 ing three water molecules in the inner metal coordination sphere, an attractive property for high-rel

72 al analyses of further mutations at the zinc coordination sphere and at the phosphate site.

73 the catalytic pocket that disrupt the Mg(+2) coordination sphere and dislodge bound Mg(+2).

74 nspired catalysis has greatly focused on the coordination sphere and electronic effects for the desig

75 lloprotease fold but with an incomplete zinc coordination sphere and no metal.

76 indicate a mechanism proceeding in the metal coordination sphere and producing no free organic interm

77 dges followed by zinc ejection from the N2S2 coordination sphere and subsequent formation of a trimet

78 spectroscopy was used to assess the primary coordination sphere and the electrophilicity of alphaKG.

79 th only one strong contact point between the coordination sphere and the enzyme surface.

80 In these cases, the exact nature of the coordination sphere and the oxidation state of the metal

81 architecture with many contacts between the coordination sphere and the surface of the enzyme.

82 ic interactions between the buried, designed coordination sphere and the surrounding protein matrix.

83 osa azurin by rational design of the primary coordination sphere and tuning its reduction potential b

84 ding properties, including 1st, 2nd, and 3rd coordination spheres and hydrophobic effects and finally

85 nd the selection of anion (associated to the coordination sphere) and alkali cation (associated with

86 bining binding sites, optimizing the primary coordination sphere, and exploiting conformational equil

87 Metal ions with radical centers in their coordination sphere are key participants in biological a

88 ogenous Tyr447 and the expansion of the iron coordination sphere are novel features of the 3,4-PCD.su

89 sed or beta-metal ion, however, the observed coordination spheres are either octahedral (in the Cd(2+

90 nd, introducing a confined space as a second coordination sphere around a metal catalyst has recently

91 stry has been utilized to construct an outer coordination sphere around the [2Fe-2S] clusters to prov

92 es highlights critical details of the second coordination sphere around the Fe(TAML) cofactor.

93 The coordination sphere around the Pb(II) is completed by a

94 This flexibility of the coordination sphere around the reactive iron centre conf

95 s, but also provide interaction points and a coordination sphere around the template molecule.

96 in proteins and enzymes with identical first coordination spheres around the redox active copper ion

97 donors) have trigonal monopyramidal primary coordination spheres as determined by X-ray diffraction

98 k between the substrate cavity and the first coordination sphere (Asn(694)).

99 rating that it is possible to manipulate the coordination sphere at silver while keeping the Ag-Fe bo

100 bond lengths in the structure of the Co(II) coordination sphere at the core of human superoxide dism

101 on key intermediates revealed that the open coordination sphere at zirconium, imparted by the tether

102 llows for facile modification of the primary coordination sphere by addition of metal-coordinating mo

103 ligands into the cycloheptatrienyl zirconium coordination sphere by conventional salt metathesis reac

104 Proton transfer between the outer coordination sphere carboxylates and the second coordina

105 number of H-bond donors within the secondary coordination sphere; [CoIIIH3buea(OH)]- is stable in sol

106 The (2FeH) subsite features a diatomic coordination sphere composed of three CO and two CN(-) l

107 ed on a four-coordinate, tetrahedral primary coordination sphere consisting of histidines and glutama

108 The second coordination sphere consists of Gln(495) and Gln(697), w

109 ) aggregates can be rationalized by a Cu(II) coordination sphere constituted by three histidines from

110 The universal validity of this coordination sphere contraction, concomitant with the qu

111 is is probably because the full eight-ligand coordination sphere did not form owing to a local disord

112 oordination of acetate to Zn(II) plus second-coordination-sphere double H-bond formation between diag

113 esence of water in the substrate-free Fe(II) coordination sphere (E-NO).

114 strate a novel (non-hydrogen bonding) second coordination sphere effect in controlling reactivity.

115 w insights regarding the impact of secondary coordination sphere effects at nonheme iron centers.

116 g the critical role of intramolecular second coordination sphere effects exerted by the phosphonate g

117 metal-based electron transfer with secondary coordination sphere effects in the metal-organic framewo

118 structural data, indicate that these second coordination sphere effects may play key roles in modula

119 The analysis shows that second coordination sphere effects modulate dithiolene and cyst

120 distances and disorder factors in the metal coordination sphere for both coordination modes.

121 ges arise from a rearrangement of the copper coordination sphere from a five-coordinate distorted squ

122 Because ligand Y must enter the coordination sphere from the vacant coordination positio

123 of metal ion properties by constraining the coordination sphere geometry was introduced by Vallee an

124 N/O donor ligand (BNPA(Ph2)O(-)) with second coordination sphere H-bonding groups has been synthesize

125 In these mutants, the copper coordination sphere has been fine-tuned to span a wide r

126 5, and 6) or outer (7, 8, 9, 10, 11, and 12) coordination sphere, have been investigated for the firs

127 dylmethyl)amine), with and without secondary-coordination-sphere hydrogen-bonding moieties, was studi

128 Here we show that a structured outer coordination sphere in a Ni electrocatalyst enhances H2

129 nd aquo or hydroxo ligands and the secondary coordination sphere in ferrous and ferric complexes.

130 are related structurally the site around the coordination sphere in hexokinase is functionally open l

131 y, suggesting that the putative Mg x ATP(2-) coordination sphere in rho does not need to remain fully

132 (HXH motif) of the tail complete the Mn(II) coordination sphere in solution, affording an unpreceden

133 61, and D485 residues, which form the Ca(2+) coordination sphere in subunit I, has been generated.

134 Superficially, the coordination sphere in the CD site of alpha S55D/E59D re

135 nalized by having the location of the Cu(II) coordination sphere in the N42C Az mutant, proximal to t

136 es suggests a functional role for the second coordination sphere in tuning the chemistry of the Fe(II

137 nteractions between the first and the second coordination spheres in catalysis, no correlation with t

138 controlled through modification of the outer coordination sphere, in a manner similar to the role of

139 The second dicationic complex has a N5C coordination sphere, incorporating a cyclometalated anal

140 e our fundamental understanding of secondary coordination sphere influences in metalloenzymes.

141 t this position provides an important second coordination sphere interaction in both cases.

142 Secondary coordination sphere interactions are critical in facilit

143 Extended-coordination sphere interactions between dissolved metal

144 ates the importance of noncovalent secondary coordination sphere interactions in fine-tuning enzymati

145 and greater insight into the role of second coordination sphere interactions in organometallic catal

146 The involvement of additional second coordination sphere interactions is suggested by the ena

147 Here we show that two important secondary coordination sphere interactions, hydrophobicity and hyd

148 To incorporate biologically relevant second coordination sphere interactions, substituents capable o

149 ed is a section on Lewis acid-base secondary coordination sphere interactions, which can influence th

150 try at the metal center and reveal secondary coordination sphere interactions.

151 ite with the copper ion in a distorted axial coordination sphere, into which azide will coordinate as

152 lipoxygenase activity and that, with similar coordination spheres, iron and manganese can oxidize sub

153 provide compelling evidence that the second coordination sphere is able to modulate the geometric an

154 s chemically bound, while for the WT Az that coordination sphere is closest to the other Au electrode

155 The FucA zinc coordination sphere is compared with that of carbonic an

156 The copper coordination sphere is composed of the standard type I l

157 ever, its exact environment beyond the first coordination sphere is often unknown, thus hampering the

158 roximately 9), hydrogen bonding in the outer coordination sphere is perturbed to allow axial glutamat

159 -function relationships within the secondary coordination sphere is to construct a series of syntheti

160 with a hydrogen bond donor in the secondary coordination sphere it is possible to isolate a formate

161 By tuning the metal's coordination sphere, it is possible to combine metathesi

162 hin hydrogen-bond distance of the iron first coordination sphere leads to stabilization of a high-spi

163 -bonded guanidinium cations in the secondary coordination sphere leads to unique properties, most not

164 l Mg(2+) ion by metals that typically prefer coordination spheres less than six (Cd(2+), Co(2+), Ni(2

165 e ion for those ions with exchangeable first coordination sphere ligands.

166 s are more sensitive indicators of the first coordination sphere ligation of Fe(II) systems.

167 H(3))]](+) contain a monofunctional platinum coordination sphere linked to a cis-[PtCl(2)(amine)(2)]

168 tate of 1a with a proton hosted in the outer coordination sphere, [mCH]Cu(kappa(2)-O(2)N)(ClO(4))(2)

169 A first coordination sphere mutant of soybean LO (N694C) has bee

170 tigate the solution structures of the second coordination sphere mutants using CD and MCD spectroscop

171 plex containing pendant amines in the second coordination sphere, [Ni(P(Cy)2N(t-Bu)2)2](BF4)2 (P(Cy)2

172 studies strongly suggest that the secondary coordination sphere noncovalent interactions are critica

173 tionalized by the modification of the second coordination sphere occurring upon catalyst inclusion in

174 ts in which the access of water to the first coordination sphere of a chelated paramagnetic ion is bl

175 igned fluorinated arene groups in the second coordination sphere of a nonheme iron center is reported

176 .3.1]nonyl substituents within the secondary coordination sphere of a pincer-based Fe(II) complex pro

177 (FLP) with a trialkylborane in the secondary coordination sphere of a rhenium carbonyl.

178 functionality is positioned in the secondary coordination sphere of a terpyridine ligand (Tpy(BN) = 6

179 chemistry is shown to be tuned by the second coordination sphere of an electron transfer site distant

180 ation of an alkylamine group into the second coordination sphere of an Fe(II) complex allows to switc

181 w summarizes attempts to modulate the second coordination sphere of artificial metalloenzymes by usin

182 heless, there are significant changes in the coordination sphere of Cd(2+) with respect to the wild-t

183 two solvent ligands and the expansion of the coordination sphere of Co1.

184 pathway for the generation of NO within the coordination sphere of copper model complexes from react

185 water molecules are displaced from the first coordination sphere of Cr by the glucose to enable ring-

186 donor atoms and one oxygen donor atom in the coordination sphere of Cu(2+): g( parallel) = 2.26 and A

187 tion spectroscopy indicated that the primary coordination sphere of Fe(2+) changed upon increasing th

188 n the pendant protonated amine in the second coordination sphere of ferrioxamine B and the hydrogen b

189 e to minimal structural changes in the first coordination sphere of L(1).

190 aves as a Z rather than L ligand when in the coordination sphere of late transition metals such as go

191 terogeneity exists in the active site copper coordination sphere of LPMOs that may have implications

192 eveloped to simulate the histidine-dominated coordination sphere of mammalian lipoxygenases.

193 from small structural changes in the second coordination sphere of manganese.

194 inding of different nucleotides modifies the coordination sphere of Mg(2+).

195 an displace both TFSI(-) and BH4(-) from the coordination sphere of Mg(2+).

196 ta-phosphates of FPP complete the octahedral coordination sphere of Mg2+.

197 sidue that usually interacts with the Mg(2+) coordination sphere of MgATP is absent in APS kinase.

198 r exchanged into the di-mu-oxo di-Mn(III,IV) coordination sphere of Mn catalase, CW Q-band ENDOR spec

199 termined that there were three waters in the coordination sphere of Mn(2+) in the absence of substrat

200 of water protons, indicating a change in the coordination sphere of Mn2+.

201 = N(SiMe(3))(2,6- (i)Pr(2)C(6)H(3))) in the coordination sphere of nickel(0) to give the correspondi

202 ne variants each contain a potential cluster coordination sphere of one serine and three cysteine res

203 reduction reactions do not alter the planar coordination sphere of palladium(II) and lead to the iso

204 [Re(N)Cl(PNP)], as the first example in the coordination sphere of Re.

205 10 degrees C, methane rapidly tumbles in the coordination sphere of rhodium, exchanging free and boun

206 on of new alkenyl and alkyl C-F bonds in the coordination sphere of ruthenium via an unprecedented ou

207 of 6-phosphoryl-IMP, Asp13 enters the inner coordination sphere of the active site Mg2+.

208 systems including both the first and second coordination sphere of the bimetallic cofactor, was carr

209 The pterin binds in the second coordination sphere of the catalytic iron (the C4a atom

210 strate-binding cleft and modulate the second coordination sphere of the catalytic zinc ion.

211 Within the polymeric matrix, the outer coordination sphere of the Co terpyridine catalyst was e

212 number of H-bond donors within the secondary coordination sphere of the cobalt complexes.

213 tion of isoprene with phenylacetylene in the coordination sphere of the cobalt ion.

214 y a single amino acid mutation in the second coordination sphere of the cofactor.

215 tron spin resonance spectra suggest that the coordination sphere of the copper is identical for 2, 3,

216 urface are not expected to fully satisfy the coordination sphere of the detected metals.

217 osphate moiety appears to bind in the second coordination sphere of the enzyme-bound divalent cation.

218 The coordination sphere of the Fe(II) terpyridine complex 1

219 tivity by sensing changes in pH, because the coordination sphere of the heme is not altered by change

220 Asp36, Asp342, and Gln343 as ligands in the coordination sphere of the magnesium ion.

221 e the number of water molecules in the first coordination sphere of the manganous ion to be four in p

222 y d(xy)/d(x2-y2) orbitals into the secondary coordination sphere of the MCl(2) fragment.

223 The inner coordination sphere of the metal also contains a water m

224 iscible solvent usually operate in the inner coordination sphere of the metal and provide donor atom

225 Ru complexes where at some stage, the first coordination sphere of the metal center becomes seven co

226 The details of the surrounding coordination sphere of the metal cluster and the implica

227 2 is proposed to be displaced from the inner coordination sphere of the metal ion during substrate bi

228 The additional negative charge in the first coordination sphere of the metal ion increases the pK(a)

229 and the location of the latter in the second coordination sphere of the metal ion.

230 The distorted octahedral coordination sphere of the metal is completed by PGL, wh

231 ransfer of hydrogen to the imine outside the coordination sphere of the metal to give a coordinativel

232 eavage of the carbon-halogen bond within the coordination sphere of the metal.

233 emoval of the functionalized ligand from the coordination sphere of the metal.

234 n whether the anion is in the inner or outer coordination sphere of the metallocenium cation.

235 Despite the fact that the direct coordination sphere of the metals in the two crystallogr

236 molecules and protein residues in the second coordination sphere of the Mn(II)(2) cluster play in det

237 accompanied by a subtle rearrangement in the coordination sphere of the non-heme iron atom.

238 g-His cation-pi interaction in the secondary coordination sphere of the outermost, "distal", iron-sul

239 that targeted manipulation of the secondary coordination sphere of the proximal CN(-) ligand (i.e.,

240 allows for systematic control of the primary coordination sphere of the Ru(2) sites within an isoreti

241 PAK1 with Lambda-FL172 reveals how the large coordination sphere of the ruthenium complex matches the

242 tic water molecule is contained in the first coordination sphere of the site 1-bound metal ion.

243 is, we suggest that Cys likely completes the coordination sphere of the synthon.

244 idues, E487 and D94, which lie in the second coordination sphere of the TNC and defines the role that

245 zyme that is consistent with a change in the coordination sphere of this metal ion.

246 via metathesis chemistry into the immediate coordination sphere of transition metals (d(n), with n n

247 ligand-ligand), (iii) the alteration of the coordination spheres of a metal catalyst (ligand-ligand

248 e in the catalytic activity depending on the coordination spheres of Fe and Co.

249 The flexible coordination spheres of its cadmium(II) centers allow th

250 The primary and secondary coordination spheres of metal binding sites in metallopr

251 The first and second coordination spheres of ScMnSOD are more similar to bact

252 eport that mutations in the first and second coordination spheres of the binuclear metallocofactor ca

253 must extend beyond the primary and secondary coordination spheres of the P-cluster.

254 The EPR data indicate that the coordination spheres of the two metals are different.

255 The first and second coordination spheres of these enzymes are virtually iden

256 The secondary coordination spheres of xenon in [H5F4][SbF6].2[XeF3.HF]

257 vestigates the influence of the platinum(IV) coordination sphere on the ease of reduction of the plat

258 oxylate residue at the +z position in the CD coordination sphere or at the -x position in the EF coor

259 rdination sphere carboxylates and the second coordination sphere pendant amines is rapid, as observed

260 est that imidazolium groups in the secondary coordination sphere promote the formation of a local hyd

261 A series of mutations in the second coordination sphere (Q697E, Q697N, Q495A, and Q495E) wer

262 tly under debate, and whether the primary Mo coordination sphere remains saturated or one of the liga

263 n of the stacking tryptophan, W290, a second-coordination sphere residue in galactose oxidase, has be

264 Here, we identified a second coordination sphere residue that directs the divergent r

265 is dependent on the placement of the primary coordination sphere residues within the linear protein s

266 ation sphere or at the -x position in the EF coordination sphere significantly increases the affinity

267 ch can lead to the modification of the first coordination sphere; simple adsorption, which is reversi

268 g subunit), which sits just outside the zinc coordination sphere, steers DHAP towards a productive bi

269 It allows for second coordination sphere strategies to control the selectivit

270 actor is dependent on the geometry of the Pt coordination spheres - suggesting that these may be asso

271 , consistent with factors beyond the primary coordination sphere switching metal selectivity.

272 r non-covalent interactions in the secondary coordination sphere than from steric hindrance.

273 The catalyst features a secondary coordination sphere that aids in oxyanion deoxygenation.

274 tyl groups provide a sufficiently open metal coordination sphere that encourages substrate coordinati

275 nces in the metal-metal distances and ligand coordination sphere that may reflect how this dinuclear

276 cribe a synthetic complex with a sulfur-rich coordination sphere that, upon reduction, breaks an Fe-S

277 fering protein folds and disparate secondary coordination spheres that make direct comparison of thes

278 hydrocarbon substrate into, and out of, the coordination sphere; that is, the mechanism of benzene s

279 Anion influence on the iron primary coordination sphere through iron binding and redox poten

280 uely, a methylated histidine in the copper's coordination sphere, thus providing an innovative paradi

281 ility of two positioned amines in the second coordination sphere to act in concert to stabilize the C

282 s redox-inactive metals within the secondary coordination sphere to control ligand reorganization.

283 s typically only take advantage of the first coordination sphere to control reactivity and selectivit

284 on, mutations were introduced in a secondary coordination sphere to satisfy the residual hydrogen-bon

285 The sensitivity of the first coordination sphere to the protein electrostatics and it

286 n regioselectivity is an effect of diverging coordination spheres to favor either Rh-S or Rh-H insert

287 amic contribution of Zn(II) in each of these coordination spheres toward protein folding is poorly un

288 orating the amino acid arginine in the outer coordination sphere was immobilized on modified carbon n

289 s were found because one of the three Pt(II) coordination spheres was not clearly observed and was ch

290 t properties consistent with a lack of first coordination sphere water molecules.

291 the triazoles are not included in the metal coordination sphere, whereas when the metal centers are

292 ed using compounds with a trans-[CuX(4)Y(2)] coordination sphere, which seems to afford copper centre

293 ond angle is strongly affected by the second coordination sphere, which therefore might also play an

294 complexes have similar primary and secondary coordination spheres, which are enforced by [H(3)1](3-).

295 proton competition, Zn(II) binds to the Cys4 coordination sphere with a Kd of 60 aM, indicating that

296 "-diazacyclooctane), which contains an outer coordination sphere with phosphonic acid groups.

297 r catalysts is manipulation of the secondary coordination sphere with proton relays and these enhance

298 is site consistent with an octahedral Mn(II) coordination sphere with simulated zero-field splitting

299 A tetragonally distorted octahedral metal coordination sphere with three coordinated His side chai

300 (Lewis acids association to the MeAN ligand) coordination spheres with O-O cleavage.